CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103900_p7 (4021)

Formula C₁₇H₂₁N₂O

MW 269.37

InChIKey MKDLAVWJHBTGFQ-UGVOXENLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.31

logP 2.9315

PSA 27.91

MR 90.1747

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 161.57357

PM7_Total_Energy_ev -3031.95814

PM7_Electronic_Energy_ev -22013.11741

PM7_Dipole_Debye 8.22513

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.975

PM7_LUMO_Energy_ev -4.007

PM7_COSMO_Area_square_ang 310.16

PM7_COSMO_Volue_cubic_ang 347.41

PM7_Electron_Affinity_ev 4.007

PM7_Ionization_Energy_ev 10.975

PM7_Energy_Gap_ev 6.968

PM7_Global_Hardness_ev 3.484

PM7_Global_Softness_ev 0.2870264064293915

PM7_Chemical_Potential_ev -7.491

PM7_Electronigativity_ev 7.491

PM7_Back_Donation_Energy_ev -0.871

PM7_Electrophilicity_ev 8.053255022962112

OPENEYE_Name 4-(4-benzylpiperazin-4-ium-1-yl)phenol

SMILES c1ccc(cc1)C[NH+]2CCN(CC2)c3ccc(cc3)O

Canonical_SMILES Oc1ccc(cc1)N1CC[NH+](CC1)Cc1ccccc1

InChI 1/C17H20N2O/c20-17-8-6-16(7-9-17)19-12-10-18(11-13-19)14-15-4-2-1-3-5-15/h1-9,20H,10-14H2/p+1/fC17H21N2O/h18H/q+1

InChI_3D 1S/C17H20N2O/c20-17-8-6-16(7-9-17)19-12-10-18(11-13-19)14-15-4-2-1-3-5-15/h1-9,20H,10-14H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,15,16,13,14,17,10,11,12,19,18,20/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;s10;s11s13s14;s15s16s17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;s19;/rC:-2.1995,5.1534,0;-1.2156,5.3318,0;-2.5425,4.214,0;-.5679,4.563,0;-1.8949,3.4452,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;-.9043,3.6158,0;.8674,-1.4976,0;.8674,-3.508,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.508,0;-2.5217,5.5358,0;-1.0461,5.8022,0;-3.0349,4.1269,0;-.076,4.6522,0;-2.0664,2.9755,0;2.1675,-1.7445,0;-.4328,-1.7445,0;2.1686,-3.249,0;-.4338,-3.249,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.1223,3.1731,0;-.6425,2.5289,0;1.3004,-4.758,0;1.1895,1.895,0;

Duplicates CHEMBL103900_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103900_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103900_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103900_p7.sdf

Formula	C₁₇H₂₁N₂O
MW	269.37
InChIKey	MKDLAVWJHBTGFQ-UGVOXENLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.31
logP	2.9315
PSA	27.91
MR	90.1747
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	161.57357
PM7_Total_Energy_ev	-3031.95814
PM7_Electronic_Energy_ev	-22013.11741
PM7_Dipole_Debye	8.22513
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.975
PM7_LUMO_Energy_ev	-4.007
PM7_COSMO_Area_square_ang	310.16
PM7_COSMO_Volue_cubic_ang	347.41
PM7_Electron_Affinity_ev	4.007
PM7_Ionization_Energy_ev	10.975
PM7_Energy_Gap_ev	6.968
PM7_Global_Hardness_ev	3.484
PM7_Global_Softness_ev	0.2870264064293915
PM7_Chemical_Potential_ev	-7.491
PM7_Electronigativity_ev	7.491
PM7_Back_Donation_Energy_ev	-0.871
PM7_Electrophilicity_ev	8.053255022962112
OPENEYE_Name	4-(4-benzylpiperazin-4-ium-1-yl)phenol
SMILES	c1ccc(cc1)C[NH+]2CCN(CC2)c3ccc(cc3)O
Canonical_SMILES	Oc1ccc(cc1)N1CC[NH+](CC1)Cc1ccccc1
InChI	1/C17H20N2O/c20-17-8-6-16(7-9-17)19-12-10-18(11-13-19)14-15-4-2-1-3-5-15/h1-9,20H,10-14H2/p+1/fC17H21N2O/h18H/q+1
InChI_3D	1S/C17H20N2O/c20-17-8-6-16(7-9-17)19-12-10-18(11-13-19)14-15-4-2-1-3-5-15/h1-9,20H,10-14H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,15,16,13,14,17,10,11,12,19,18,20/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;s10;s11s13s14;s15s16s17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;s19;/rC:-2.1995,5.1534,0;-1.2156,5.3318,0;-2.5425,4.214,0;-.5679,4.563,0;-1.8949,3.4452,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;-.9043,3.6158,0;.8674,-1.4976,0;.8674,-3.508,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.508,0;-2.5217,5.5358,0;-1.0461,5.8022,0;-3.0349,4.1269,0;-.076,4.6522,0;-2.0664,2.9755,0;2.1675,-1.7445,0;-.4328,-1.7445,0;2.1686,-3.249,0;-.4338,-3.249,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.1223,3.1731,0;-.6425,2.5289,0;1.3004,-4.758,0;1.1895,1.895,0;
Duplicates	CHEMBL103900_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103900_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103900_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103900_p7.sdf